Electronic and optical properties of Cr and Cr-N doped anatase TiO2 from screened Coulomb hybrid calculations

Abstract

We studied the electronic and atomic structures of anatase TiO2 codoped with Cr and N using hybrid density functional theory calculations. Nonlocal screened Hartree-Fock exchange energy is partially mixed with traditional semilocal exchange part. This not only heals the band gap underestimation but also improves the description of anion/cation-driven impurity states and magnetization of the dopants. Cr and/or N doping modifies the valence and conduction band edges of TiO2 leading to significant band gap reduction. Hence, Cr, N and Cr-N doped TiO2 are promising for enhanced photoactivity.

arXiv comment6 pages, 1 table and 4 figues

References in corpus (2)

• Range separated hybrid exchange-correlation functional analyses of W and/or N(S) (co)doped anatase TiO_2
• Re-assigning (1x2) reconstruction of rutile TiO_2(110) from DFT+U calculations